3-(3,4-dimethylphenoxy)-3-methylbutan-1-amine

C13H21NO — CID 82077565

IUPAC3-(3,4-dimethylphenoxy)-3-methylbutan-1-amine
SMILESCc1ccc(OC(C)(C)CCN)cc1C
InChIInChI=1S/C13H21NO/c1-10-5-6-12(9-11(10)2)15-13(3,4)7-8-14/h5-6,9H,7-8,14H2,1-4H3
InChIKeyIBVGLFBYQKNQAB-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.81
Rot. Bonds4

About 3-(3,4-dimethylphenoxy)-3-methylbutan-1-amine

3-(3,4-dimethylphenoxy)-3-methylbutan-1-amine (PubChem CID 82077565) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-(3,4-dimethylphenoxy)-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(3,4-dimethylphenoxy)-3-methylbutan-1-amine
PubChem CID82077565
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3-(3,4-dimethylphenoxy)-3-methylbutan-1-amine
SMILESCc1ccc(OC(C)(C)CCN)cc1C
InChIInChI=1S/C13H21NO/c1-10-5-6-12(9-11(10)2)15-13(3,4)7-8-14/h5-6,9H,7-8,14H2,1-4H3
InChIKeyIBVGLFBYQKNQAB-UHFFFAOYSA-N
XLogP2.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenoxy)-3-methylbutan-1-amine?
The IUPAC name of 3-(3,4-dimethylphenoxy)-3-methylbutan-1-amine (CID 82077565) is 3-(3,4-dimethylphenoxy)-3-methylbutan-1-amine.
What is the SMILES notation for 3-(3,4-dimethylphenoxy)-3-methylbutan-1-amine?
The canonical SMILES for 3-(3,4-dimethylphenoxy)-3-methylbutan-1-amine is Cc1ccc(OC(C)(C)CCN)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenoxy)-3-methylbutan-1-amine?
The InChIKey is IBVGLFBYQKNQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-10-5-6-12(9-11(10)2)15-13(3,4)7-8-14/h5-6,9H,7-8,14H2,1-4H3.
What are the key properties of 3-(3,4-dimethylphenoxy)-3-methylbutan-1-amine?
3-(3,4-dimethylphenoxy)-3-methylbutan-1-amine has a molecular weight of 207.32 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenoxy)-3-methylbutan-1-amine is sourced from PubChem (CID 82077565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).